A1D8J

(1~{S})-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol

Created:2024-05-30
Last modified:  2025-05-28

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count1
Bond Count42
Aromatic Bond Count12
2D diagram of A1D8J

Chemical Component Summary

Name(1~{S})-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
SynonymsCoclaurine
Systematic Name (OpenEye OEToolkits)(1~{S})-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
FormulaC17 H19 N O3
Molecular Weight285.338
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1cc2CCN[CH](Cc3ccc(O)cc3)c2cc1O
SMILESOpenEye OEToolkits2.0.7COc1cc2c(cc1O)C(NCC2)Cc3ccc(cc3)O
Canonical SMILESCACTVS3.385 COc1cc2CCN[C@@H](Cc3ccc(O)cc3)c2cc1O
Canonical SMILESOpenEye OEToolkits2.0.7 COc1cc2c(cc1O)[C@@H](NCC2)Cc3ccc(cc3)O
InChIInChI1.06 InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1
InChIKeyInChI1.06 LVVKXRQZSRUVPY-HNNXBMFYSA-N

Related Resource References

Resource NameReference
PubChem 160487
ChEMBL CHEMBL446211
ChEBI CHEBI:15950